102339163
-OEChem-12282204203D
54 57 0 1 0 0 0 0 0999 V2000
8.6081 -0.2427 0.1373 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7437 0.3673 0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0479 -1.8103 0.7179 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6946 -0.7552 0.2311 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8856 1.7399 -1.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5754 -2.7729 -0.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8899 3.5338 -0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3478 2.8331 0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5995 -1.7719 -0.7780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4168 1.4095 0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 2.8586 0.6524 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6133 0.7630 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0333 0.5527 0.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1295 -0.3500 1.5032 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7966 -1.4406 -0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4089 -0.5222 -0.3460 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0661 0.9555 -0.1553 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3758 -1.4258 0.3274 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6045 1.2187 -0.4947 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9518 -1.0111 -0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1932 2.5888 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7132 -1.5850 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1591 -1.7597 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9069 -1.1798 1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0076 -1.1240 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 -1.5292 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5466 -0.9494 1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4429 -0.8790 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5214 0.5425 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 0.4443 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2144 -0.5744 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2476 -1.8575 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2006 1.7382 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5904 -0.5025 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2706 0.6899 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5771 1.8076 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5048 -0.7664 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2918 1.2653 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5074 -1.4159 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3850 1.1183 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7840 -1.1915 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6370 -0.5674 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6905 1.4812 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4600 -2.8036 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7669 -2.0907 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3335 -1.0422 2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6352 4.4415 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 -1.6690 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0673 -0.6381 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 -2.8619 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1184 -1.3749 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1127 2.7343 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6290 2.6895 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7642 0.0904 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
1 14 2 0 0 0 0
1 15 2 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 42 1 0 0 0 0
5 17 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 44 1 0 0 0 0
7 21 1 0 0 0 0
7 47 1 0 0 0 0
8 21 2 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 30 2 0 0 0 0
11 33 1 0 0 0 0
11 53 1 0 0 0 0
12 35 1 0 0 0 0
13 54 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
24 27 2 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 32 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 33 2 0 0 0 0
31 34 2 0 0 0 0
32 50 1 0 0 0 0
33 36 1 0 0 0 0
34 35 1 0 0 0 0
34 51 1 0 0 0 0
35 36 2 0 0 0 0
36 52 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
102339163
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
15
4
40
39
27
51
17
11
20
44
49
10
36
45
28
18
14
30
9
53
50
35
5
33
12
48
3
24
46
43
37
47
16
8
25
38
13
26
34
23
29
2
21
31
41
19
6
7
22
32
42
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 1.67
10 -0.57
11 -0.53
12 -0.27
13 -0.68
14 -0.65
15 -0.65
16 0.28
17 0.28
18 0.28
19 0.34
2 -0.56
20 0.56
21 0.66
22 0.08
23 -0.15
24 -0.15
25 0.03
26 -0.15
27 -0.15
28 -0.01
29 0.09
3 -0.36
30 0.47
31 0.08
32 -0.07
33 0.08
34 -0.15
35 0.08
36 -0.15
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.15
46 0.15
47 0.5
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.15
52 0.15
53 0.45
54 0.5
6 -0.68
7 -0.65
8 -0.57
9 -0.16
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 10 acceptor
1 11 donor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 8 21 anion
4 1 13 14 15 anion
6 2 16 17 18 19 20 rings
6 22 23 24 25 26 27 rings
6 29 31 33 34 35 36 rings
6 9 28 29 30 31 32 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
36
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
5
> <PUBCHEM_CONFORMER_ID>
0619925B00000001
> <PUBCHEM_MMFF94_ENERGY>
112.5251
> <PUBCHEM_FEATURE_SELFOVERLAP>
111.885
> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18410293597292492613
10580692 12 18409729569080733938
10625338 131 18411696569597431464
10666366 153 18272098171884607630
10669705 176 18409449167908793685
10670039 82 18407755933372476905
10674148 151 17894627076851910888
11135926 11 16415487051593775135
11181472 205 17967541147555952788
11477941 20 18271799139013077477
11719270 70 18201722856291435942
11991303 11 17274819212104733263
12664476 115 18411134745325991125
12838862 33 17774995796238768522
13726171 33 18194686957073910785
13811026 1 18413389856037183224
13885169 127 18408042922580773830
13911987 19 17275388703614994687
13914758 101 18408323285556464170
14294032 229 17459183001929783588
14556957 393 16630260168279668369
14675019 173 17967536792211942052
14739800 52 18260816104119261409
14933364 13 18411984680741322927
15131766 46 17832427875751900220
15183329 4 18413390925642016409
15289351 153 18411412874570397890
15419008 145 18261663793177623648
15604295 49 18200589319727136424
15975801 100 17532080610193452037
18608769 82 18409165510904411781
19611394 137 18043261339343404075
20105231 36 12829205556029462632
21033648 29 18264480862247785776
21150785 3 13542466466886911754
21424621 283 18040436581790891851
21781055 127 16660653895371378478
21792934 111 18343295991090588768
21792961 116 18060423495085430947
21859007 373 18271516546886161104
249057 3 17775005730355563246
2838139 119 18412259558400269277
335352 9 18343026627546853006
4073 2 18041847340745106346
4098825 35 18410573989531158803
4173938 306 17489297590965297714
4339292 15 17703220858631831295
44802255 64 18059856169251705183
54039377 194 12463278229608885597
6201320 215 18339636737712756441
6691757 9 16370733642777342851
> <PUBCHEM_SHAPE_MULTIPOLES>
662.54
29.31
2.84
1
18.26
1.83
0.19
5.29
-2.21
-4.29
-0.12
0.15
-0.16
1.27
> <PUBCHEM_SHAPE_SELFOVERLAP>
1442.049
> <PUBCHEM_SHAPE_VOLUME>
360.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$